Mrv0541 02231216282D          

 43 47  0  0  1  0            999 V2000
   -1.8297    0.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153   -0.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008   -1.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008   -2.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3137   -2.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281   -2.2175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9665   -1.3948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1985   -1.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0756   -0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6924    0.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8154    0.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1704    1.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976    1.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206    0.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713   -0.8337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3281   -0.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870   -0.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7995   -1.6711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222   -1.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0870   -2.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9097   -2.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3744   -2.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0165   -3.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1938   -3.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7290   -3.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981   -2.4391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0593   -3.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161   -3.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3773   -4.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341   -5.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3298   -5.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0866   -6.1973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686   -4.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643   -4.9877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032   -4.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0118   -4.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7098   -2.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5868   -3.4981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153   -2.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297   -2.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297   -1.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5442   -0.9800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  2  0  0  0  0
 29 37  1  0  0  0  0
 27 38  1  0  0  0  0
  7 38  1  0  0  0  0
 38 39  2  0  0  0  0
  5 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
  3 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02804

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(CN2[C@H](CC3=CC=CC=C3)[C@@H](O)CN(CC3=CC=CC=C3)N(CC3=CC=C(O)C(OC)=C3)C2=O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H37N3O6/c1-42-32-18-26(13-15-29(32)38)21-36-28(17-24-9-5-3-6-10-24)31(40)23-35(20-25-11-7-4-8-12-25)37(34(36)41)22-27-14-16-30(39)33(19-27)43-2/h3-16,18-19,28,31,38-40H,17,20-23H2,1-2H3/t28-,31+/m1/s1

> <INCHI_KEY>
InChIKey=PMBZSBGCSQGJAQ-MVSFAKPFSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
62.171477440608875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
583.268235931

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C34H37N3O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,6S)-1,5-dibenzyl-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,4-triazepan-3-one

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
4.6984764766666665

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MASS>
583.6741

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.228723477920624

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.626688898342247

> <JCHEM_PKA_STRONGEST_BASIC>
2.9023294268810083

> <JCHEM_POLAR_SURFACE_AREA>
105.94000000000001

> <JCHEM_REFRACTIVITY>
164.68339999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,6S)-1,5-dibenzyl-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,4-triazepan-3-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02804

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
A-98881

$$$$